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Helical unwinding and side-chain unlocking unravel the outward open conformation of the melibiose transporter

In Wang et al. we have studied and described an intermediate step of the molecular mechanism of sugar transport thanks to the possibility to run several MD simulation replicates in the 100 ns range using a single GPU-based desktop running ACEMD. Our solvated membrane protein system embedded in the lipid bilayer consisted of ca. 100,000 atoms, and the combination between ACEMD and a single GTX-780 helped us to understand discrete events happening between two metastable intermediates. The combination of MD simulations and experimental data was key to achieve our goal to understand the conformational changes to allow the entrance of the substrates within the transporter. For the full story, refer to Wang et al Sci Rep 2016(https://www.ncbi.nlm.nih.gov/pubmed/27658476).

References
For the full story, refer to Wang et al Sci Rep 2016(https://www.ncbi.nlm.nih.gov/pubmed/27658476)

Franck ChevalierHelical unwinding and side-chain unlocking unravel the outward open conformation of the melibiose transporter03.02.2017